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Compile Data Set for Download or QSAR

Found 19 hits with Last Name = 'srikanth' and Initial = 'yvv'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.210n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50006990
PNG
(CHEMBL299499 | N-Adamantan-1-yl-N'-(4-iodo-phenyl)...)
Show SMILES NC(Nc1ccc(I)cc1)=NC12CC3CC(CC(C3)C1)C2 |w:10.11,TLB:18:17:20:13.12.14,18:13:20:17.19.16,THB:16:17:12:15.20.14,16:15:12:17.19.18|
Show InChI InChI=1S/C17H22IN3/c18-14-1-3-15(4-2-14)20-16(19)21-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H3,19,20,21)
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2.70n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240232
PNG
(CHEMBL4080735)
Show SMILES Ic1ccc(NC(=N)Nc2ccc(I)cc2)cc1
Show InChI InChI=1S/C13H11I2N3/c14-9-1-5-11(6-2-9)17-13(16)18-12-7-3-10(15)4-8-12/h1-8H,(H3,16,17,18)
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3n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-IPAG from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240230
PNG
(CHEMBL4092687)
Show SMILES COc1ccc(NC(=N)NCCCOc2ccc(F)cc2)cc1
Show InChI InChI=1S/C17H20FN3O2/c1-22-15-9-5-14(6-10-15)21-17(19)20-11-2-12-23-16-7-3-13(18)4-8-16/h3-10H,2,11-12H2,1H3,(H3,19,20,21)
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13n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240229
PNG
(CHEMBL4084182)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H17ClFN3O/c17-12-2-6-14(7-3-12)21-16(19)20-10-1-11-22-15-8-4-13(18)5-9-15/h2-9H,1,10-11H2,(H3,19,20,21)
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38n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240234
PNG
(CHEMBL4065001)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C17H17F4N3O/c18-13-4-8-15(9-5-13)25-11-1-10-23-16(22)24-14-6-2-12(3-7-14)17(19,20)21/h2-9H,1,10-11H2,(H3,22,23,24)
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45n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240231
PNG
(CHEMBL4098778)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(I)cc2)cc1
Show InChI InChI=1S/C16H17FIN3O/c17-12-2-8-15(9-3-12)22-11-1-10-20-16(19)21-14-6-4-13(18)5-7-14/h2-9H,1,10-11H2,(H3,19,20,21)
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46n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240233
PNG
(CHEMBL4102152)
Show SMILES Fc1ccc(OCCCNC(=N)NCCCOc2ccc(F)cc2)cc1
Show InChI InChI=1S/C19H23F2N3O2/c20-15-3-7-17(8-4-15)25-13-1-11-23-19(22)24-12-2-14-26-18-9-5-16(21)6-10-18/h3-10H,1-2,11-14H2,(H3,22,23,24)
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>1.00E+3n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-IPAG from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50240231
PNG
(CHEMBL4098778)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(I)cc2)cc1
Show InChI InChI=1S/C16H17FIN3O/c17-12-2-8-15(9-3-12)22-11-1-10-20-16(19)21-14-6-4-13(18)5-7-14/h2-9H,1,10-11H2,(H3,19,20,21)
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n/an/a 109n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50240229
PNG
(CHEMBL4084182)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H17ClFN3O/c17-12-2-6-14(7-3-12)21-16(19)20-10-1-11-22-15-8-4-13(18)5-9-15/h2-9H,1,10-11H2,(H3,19,20,21)
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n/an/a 216n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50240230
PNG
(CHEMBL4092687)
Show SMILES COc1ccc(NC(=N)NCCCOc2ccc(F)cc2)cc1
Show InChI InChI=1S/C17H20FN3O2/c1-22-15-9-5-14(6-10-15)21-17(19)20-11-2-12-23-16-7-3-13(18)4-8-16/h3-10H,2,11-12H2,1H3,(H3,19,20,21)
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n/an/a 417n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50240229
PNG
(CHEMBL4084182)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H17ClFN3O/c17-12-2-6-14(7-3-12)21-16(19)20-10-1-11-22-15-8-4-13(18)5-9-15/h2-9H,1,10-11H2,(H3,19,20,21)
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n/an/a 430n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHOK1 cells by Qpatch clamp method


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50006990
PNG
(CHEMBL299499 | N-Adamantan-1-yl-N'-(4-iodo-phenyl)...)
Show SMILES NC(Nc1ccc(I)cc1)=NC12CC3CC(CC(C3)C1)C2 |w:10.11,TLB:18:17:20:13.12.14,18:13:20:17.19.16,THB:16:17:12:15.20.14,16:15:12:17.19.18|
Show InChI InChI=1S/C17H22IN3/c18-14-1-3-15(4-2-14)20-16(19)21-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H3,19,20,21)
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n/an/a 491n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50006990
PNG
(CHEMBL299499 | N-Adamantan-1-yl-N'-(4-iodo-phenyl)...)
Show SMILES NC(Nc1ccc(I)cc1)=NC12CC3CC(CC(C3)C1)C2 |w:10.11,TLB:18:17:20:13.12.14,18:13:20:17.19.16,THB:16:17:12:15.20.14,16:15:12:17.19.18|
Show InChI InChI=1S/C17H22IN3/c18-14-1-3-15(4-2-14)20-16(19)21-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H3,19,20,21)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHOK1 cells by Qpatch clamp method


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50425732
PNG
(ENZALUTAMIDE | US10053433, FC 4.129 | US10806720, ...)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)
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n/an/an/an/a 420n/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Antagonist activity at full length human androgen receptor expressed in mammalian expression system measured after 22 to 24 hrs by luciferase reporte...


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50407398
PNG
(ABIRATERONE ACETATE | CB7630 | Zytiga)
Show SMILES CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cccnc4)[C@@H]3CC=C2C1 |r,c:16,29|
Show InChI InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1
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n/an/an/an/a 1.71E+4n/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Antagonist activity at full length human androgen receptor expressed in mammalian expression system measured after 22 to 24 hrs by luciferase reporte...


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50240229
PNG
(CHEMBL4084182)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H17ClFN3O/c17-12-2-6-14(7-3-12)21-16(19)20-10-1-11-22-15-8-4-13(18)5-9-15/h2-9H,1,10-11H2,(H3,19,20,21)
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n/an/an/an/a 1.27E+4n/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Antagonist activity at full length human androgen receptor expressed in mammalian expression system measured after 22 to 24 hrs by luciferase reporte...


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50006990
PNG
(CHEMBL299499 | N-Adamantan-1-yl-N'-(4-iodo-phenyl)...)
Show SMILES NC(Nc1ccc(I)cc1)=NC12CC3CC(CC(C3)C1)C2 |w:10.11,TLB:18:17:20:13.12.14,18:13:20:17.19.16,THB:16:17:12:15.20.14,16:15:12:17.19.18|
Show InChI InChI=1S/C17H22IN3/c18-14-1-3-15(4-2-14)20-16(19)21-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H3,19,20,21)
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n/an/an/an/a 9.50E+3n/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Antagonist activity at full length human androgen receptor expressed in mammalian expression system measured after 22 to 24 hrs by luciferase reporte...


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50240230
PNG
(CHEMBL4092687)
Show SMILES COc1ccc(NC(=N)NCCCOc2ccc(F)cc2)cc1
Show InChI InChI=1S/C17H20FN3O2/c1-22-15-9-5-14(6-10-15)21-17(19)20-11-2-12-23-16-7-3-13(18)4-8-16/h3-10H,2,11-12H2,1H3,(H3,19,20,21)
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n/an/an/an/a 2.81E+4n/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Antagonist activity at full length human androgen receptor expressed in mammalian expression system measured after 22 to 24 hrs by luciferase reporte...


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair